methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate

C23H23BrN2O6S — CID 46248537

IUPACmethyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1
InChIInChI=1S/C23H23BrN2O6S/c1-32-23(29)16-4-2-3-5-18(16)25-21(27)9-11-33(30,31)20-13-19-15(12-17(20)24)8-10-26(19)22(28)14-6-7-14/h2-5,12-14H,6-11H2,1H3,(H,25,27)
InChIKeyGTOQMVMKKGKPRU-UHFFFAOYSA-N
MW535.42 g/mol
LogP3.34
Rot. Bonds7

About methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate

methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate (PubChem CID 46248537) has the molecular formula C23H23BrN2O6S and a molecular weight of 535.42 g/mol. Its IUPAC name is methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate
PubChem CID46248537
Molecular FormulaC23H23BrN2O6S
Molecular Weight535.42 g/mol
Exact Mass534.05
IUPAC Namemethyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1
InChIInChI=1S/C23H23BrN2O6S/c1-32-23(29)16-4-2-3-5-18(16)25-21(27)9-11-33(30,31)20-13-19-15(12-17(20)24)8-10-26(19)22(28)14-6-7-14/h2-5,12-14H,6-11H2,1H3,(H,25,27)
InChIKeyGTOQMVMKKGKPRU-UHFFFAOYSA-N
XLogP3.34
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate with MolForge

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Related Compounds

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
CID 46248511
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
CID 46248517
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 46248503
3-(benzenesulfonyl)-N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propanamide
CID 110303825
methyl 2-[[2-(2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109141365
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide
CID 46374671
methyl 2-[[3-(2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108953302
3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonylamino]-N-(2-methylphenyl)propanamide
CID 46361209
5-bromo-1-(cyclopropanecarbonyl)-N-[2-(4-methylphenyl)ethyl]-2,3-dihydroindole-6-sulfonamide
CID 46374628
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)propanamide
CID 15987966
3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 46504776
5-bromo-1-(cyclopropanecarbonyl)-N-(4-fluorophenyl)-2,3-dihydroindole-6-sulfonamide
CID 46505043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate (CID 46248537) is methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1.
What is the InChIKey of methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate?
The InChIKey is GTOQMVMKKGKPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O6S/c1-32-23(29)16-4-2-3-5-18(16)25-21(27)9-11-33(30,31)20-13-19-15(12-17(20)24)8-10-26(19)22(28)14-6-7-14/h2-5,12-14H,6-11H2,1H3,(H,25,27).
What are the key properties of methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate?
methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate has a molecular weight of 535.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate is sourced from PubChem (CID 46248537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).